TORCETRAPIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
UNII 4N4457MV2U
EPA CompTox DTXSID20180873

Structure

InChI Key CMSGWTNRGKRWGS-NQIIRXRSSA-N
Smiles CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChI
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25F9N2O4
Molecular Weight 600.48
AlogP 8.2
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 59.08
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 41.0

Pharmacology

Mechanism of Action Action Reference
Cholesteryl ester transfer protein inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Other ion channel Pore-forming toxins (proteins and peptides)
- 3-110 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3-110 - - -
Macaca fascicularis
- - - - 35-85
Mus musculus
- 160 - - 25-31

Target Conservation

Protein: Cholesteryl ester transfer protein
Description: Cholesteryl ester transfer protein
Organism : Homo sapiens
P11597 ENSG00000087237

Cross References

Resources Reference
ChEBI 49203
ChEMBL CHEMBL479527
DrugBank DB06281
FDA SRS 4N4457MV2U
PDB 0RP
PubChem 159325
SureChEMBL SCHEMBL49081
ZINC ZINC000008214714
CONTENTS